1-[(4aR,8aR)-7-(3-fluoro-4-methoxybenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 736909
• 分子式: C19H25FN2O5
• 平均质量: 380.4106032
• 单一同位素质量: 380.17475013
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)C[C@H]2[C@@](CC1)(CCN(C2)C(=O)COC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)C(=O)c1ccc(c(c1)F)OC)O
• InChI: InChI=1S/C19H25FN2O5/c1-26-12-17(23)21-7-5-19(25)6-8-22(11-14(19)10-21)18(24)13-3-4-16(27-2)15(20)9-13/h3-4,9,14,25H,5-8,10-12H2,1-2H3/t14-,19-/m0/s1
• InChIKey: ACEFPYNBMVRQNN-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-(3-fluoro-4-methoxybenzoyl)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-(3-fluoro-4-methoxybenzoyl)-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• 别名: (4aR*,8aR*)-2-(3-fluoro-4-methoxybenzoyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54822475
• LogD (pH = 7.4): -0.5482246
• Log P: -0.54822457
• 摩尔折射率: 96.5554 cm^3
• 极化性: 36.8011 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.5
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4